GENERAL INFO
| Title: | metconazole_trans_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466647 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H23ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.734915 |
| O2 | H38 | 0.964257 |
| O2 | C6 | 1.411868 |
| N3 | N4 | 1.336125 |
| N3 | C16 | 1.321777 |
| N3 | C11 | 1.460183 |
| N4 | H45 | 1.018516 |
| N4 | C21 | 1.318827 |
| N5 | C16 | 1.324384 |
| N5 | C21 | 1.322592 |
| C6 | C7 | 1.561030 |
| C6 | C11 | 1.534485 |
| C6 | C8 | 1.546933 |
| C7 | C14 | 1.525976 |
| C7 | C13 | 1.533887 |
| C7 | C9 | 1.538270 |
| C8 | H23 | 1.094820 |
| C8 | C10 | 1.531860 |
| C8 | C12 | 1.531075 |
| C9 | H25 | 1.092417 |
| C9 | H24 | 1.090965 |
| C9 | C10 | 1.540659 |
| C10 | H26 | 1.092388 |
| C10 | H27 | 1.089903 |
| C11 | H29 | 1.088586 |
| C11 | H28 | 1.088142 |
| C12 | C15 | 1.504728 |
| C12 | H30 | 1.093933 |
| C12 | H31 | 1.092691 |
| C13 | H33 | 1.090847 |
| C13 | H34 | 1.090641 |
| C13 | H32 | 1.091575 |
| C14 | H37 | 1.089934 |
| C14 | H36 | 1.091747 |
| C14 | H35 | 1.092389 |
| C15 | C18 | 1.391093 |
| C15 | C17 | 1.394451 |
| C16 | H39 | 1.078350 |
| C17 | H40 | 1.083575 |
| C17 | C19 | 1.385406 |
| C18 | H41 | 1.083656 |
| C18 | C20 | 1.388533 |
| C19 | H42 | 1.081707 |
| C19 | C22 | 1.387353 |
| C20 | H43 | 1.081724 |
| C20 | C22 | 1.383637 |
| C21 | H44 | 1.077789 |
Solvation input
| CPCM Dielectric | -0.11463191Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1361.28656875 | Eh |
| Nuclear Repulsion | 2051.58508952 | Eh |
| Electronic Energy | -3412.87165827 | Eh |
| One Electron Energy | -5911.88816659 | Eh |
| Two Electron Energy | 2499.01650832 | Eh |
| Potential Energy | -2717.73624648 | Eh |
| Kinetic Energy | 1356.44967774 | Eh |
| Virial Ratio | 2.00356585 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.55126 | 34.54410 | -3.00716 |
| y | 6.39140 | -8.22473 | -1.83332 |
| z | 0.44686 | -0.87950 | -0.43264 |
| μ [Debye] | 9.01937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28656875 | Eh |
| Dispersion correction | -0.0273069 | Eh |
| Final Single Point Energy | -1361.31387564 | Eh |
| CPCM Dielectric | -0.11463191 | Eh |
| Nuclear Repulsion | 2051.58508952 | Eh |
Report data
This HTML file
